3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid

C15H20BrNO6 — CID 170833250

IUPAC3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)9-5-4-8(13(20)21)6-10(9)16/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyJBZRYAOBPZBKRE-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.07
Rot. Bonds5

About 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid

3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid (PubChem CID 170833250) has the molecular formula C15H20BrNO6 and a molecular weight of 390.23 g/mol. Its IUPAC name is 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
PubChem CID170833250
Molecular FormulaC15H20BrNO6
Molecular Weight390.23 g/mol
Exact Mass389.05
IUPAC Name3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H20BrNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)9-5-4-8(13(20)21)6-10(9)16/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyJBZRYAOBPZBKRE-UHFFFAOYSA-N
XLogP2.07
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[3-(3-bromo-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833188
tert-butyl N-[3-(4-bromo-2-ethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833234
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(2,3-dihydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833404
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
tert-butyl N-[2,3-dihydroxy-3-(4-hydroxy-2-methylphenyl)propyl]carbamate
CID 170831737
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
CID 170832396
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(5-bromo-2-oxo-1H-pyridin-3-yl)-2,3-dihydroxypropyl]carbamate
CID 170833226
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833437

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The IUPAC name of 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid (CID 170833250) is 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
The InChIKey is JBZRYAOBPZBKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)9-5-4-8(13(20)21)6-10(9)16/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid?
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid has a molecular weight of 390.23 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid is sourced from PubChem (CID 170833250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).